Navigation

HEAS Data Platform · Materials Science Database

La4Ce2Tm

Alexandria ALEX

Alex-ID: agm024036443 · Space group: C2/m (#12)

Basic Information

Formula
La4Ce2Tm
Alex-ID
agm024036443
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.84
ų
Cell a
6.2695
Å
Cell b
6.2695
Å
Cell c
8.0270
Å
α angle
82.24
°
β angle
97.76
°
γ angle
131.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ce2Tm
La
4.00 · 57.1%
Ce
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
0.0821
eV/atom
Corrected total energy
-35.4742
eV
Raw total energy
-35.4742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
17.6790
Total magnetisation
2.0670
μB

Additional Information

Prototype ID

AB2C4_159_spg65

Decomposition

La7Tm Ce LaTm2

Computed at

2025-06-20 11:28:47

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024036443).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024036443
data_agm024036443
_cell_length_a     6.26953
_cell_length_b     6.26953
_cell_length_c     8.02696
_cell_angle_alpha  82.24097
_cell_angle_beta   97.75903
_cell_angle_gamma  131.73875
_cell_volume       232.84376
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.28466 0.71534 0.36027 1.00000
  La2 La 0.71534 0.28466 0.63973 1.00000
  La3 La 0.86000 0.14000 0.07008 1.00000
  La4 La 0.14000 0.86000 0.92992 1.00000
  Ce1 Ce 0.43184 0.56816 0.79238 1.00000
  Ce2 Ce 0.56816 0.43184 0.20762 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
Get direct link